N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C37H41Cl2N3O5S — CID 133193615

IUPACN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H41Cl2N3O5S/c1-6-47-34-15-11-10-14-32(34)42(48(45,46)29-19-16-26(2)17-20-29)25-35(43)41(24-28-18-21-30(38)31(39)22-28)33(36(44)40-37(3,4)5)23-27-12-8-7-9-13-27/h7-22,33H,6,23-25H2,1-5H3,(H,40,44)
InChIKeyYGJGVDYKCVTGHA-UHFFFAOYSA-N
MW710.72 g/mol
LogP7.45
Rot. Bonds13

About N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133193615) has the molecular formula C37H41Cl2N3O5S and a molecular weight of 710.72 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133193615
Molecular FormulaC37H41Cl2N3O5S
Molecular Weight710.72 g/mol
Exact Mass709.21
IUPAC NameN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H41Cl2N3O5S/c1-6-47-34-15-11-10-14-32(34)42(48(45,46)29-19-16-26(2)17-20-29)25-35(43)41(24-28-18-21-30(38)31(39)22-28)33(36(44)40-37(3,4)5)23-27-12-8-7-9-13-27/h7-22,33H,6,23-25H2,1-5H3,(H,40,44)
InChIKeyYGJGVDYKCVTGHA-UHFFFAOYSA-N
XLogP7.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.72
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193710
(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125096605
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207079
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125084568
(2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125091705
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 125081785
N-tert-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193789
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193595
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146599
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125092875
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100689999
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193619

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133193615) is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is YGJGVDYKCVTGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2N3O5S/c1-6-47-34-15-11-10-14-32(34)42(48(45,46)29-19-16-26(2)17-20-29)25-35(43)41(24-28-18-21-30(38)31(39)22-28)33(36(44)40-37(3,4)5)23-27-12-8-7-9-13-27/h7-22,33H,6,23-25H2,1-5H3,(H,40,44).
What are the key properties of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 710.72 g/mol, XLogP of 7.45, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133193615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).